[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate

C92H137N13O23 — CID 172924136

About [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate

[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate (PubChem CID 172924136) has the molecular formula C92H137N13O23 and a molecular weight of 1793.18 g/mol. Its IUPAC name is [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate
• PubChem CID: 172924136
• Molecular Formula: C92H137N13O23
• Molecular Weight: 1793.18 g/mol
• Exact Mass: 1792.00
• IUPAC Name: [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate
• SMILES: CO/N=C1/C[C@@H]([C@H](C)C[C@@H]2CC[C@H](n3cc(COC(=O)CCCOCCOCCOCCC(=O)NCCOCCOCCOCCC(=O)CCCCCn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@H]1C
• InChI: InChI=1S/C92H137N13O23/c1-59-21-14-12-15-22-60(2)76(115-8)54-70-29-26-65(7)92(114,128-70)86(111)89(112)103-35-19-17-24-74(103)90(113)126-77(55-71(101-118-11)61(3)50-64(6)84(110)85(117-10)83(109)63(5)49-59)62(4)51-66-27-30-73(78(52-66)116-9)105-56-68(99-102-105)57-125-80(108)25-20-37-119-41-45-123-47-43-121-39-33-79(107)95-34-40-122-44-48-124-46-42-120-38-32-69(106)23-16-13-18-36-104-88-81(87(93)96-58-97-88)82(100-104)67-28-31-75-72(53-67)98-91(94)127-75/h12,14-15,21-22,28,31,50,53,56,58-59,61-63,65-66,70,73-74,76-78,84-85,110,114H,13,16-20,23-27,29-30,32-49,51-52,54-55,57H2,1-11H3,(H2,94,98)(H,95,107)(H2,93,96,97)/b15-12-,21-14-,60-22-,64-50-,101-71-/t59-,61-,62-,63-,65-,66+,70+,73+,74+,76+,77+,78-,84-,85+,92-/m1/s1
• InChIKey: XRIQHVWQGOWURT-NDAIKJEPSA-N
• XLogP: 9.85
• TPSA: 459.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 34
• Rotatable Bonds: 42
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1793.18
LogP ≤ 5	9.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate?

The IUPAC name of [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate (CID 172924136) is [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate.

What is the SMILES notation for [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate?

The canonical SMILES for [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate is CO/N=C1/C[C@@H]([C@H](C)C[C@@H]2CC[C@H](n3cc(COC(=O)CCCOCCOCCOCCC(=O)NCCOCCOCCOCCC(=O)CCCCCn4nc(-c5ccc6oc(N)nc6c5)c5c(N)ncnc54)nn3)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@@H](CC[C@H]2C)C[C@H](OC)/C(C)=C\C=C/C=C\[C@@H](C)C[C@@H](C)C(=O)[C@H](OC)[C@H](O)/C(C)=C\[C@H]1C.

What is the InChIKey of [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate?

The InChIKey is XRIQHVWQGOWURT-NDAIKJEPSA-N. The full InChI is InChI=1S/C92H137N13O23/c1-59-21-14-12-15-22-60(2)76(115-8)54-70-29-26-65(7)92(114,128-70)86(111)89(112)103-35-19-17-24-74(103)90(113)126-77(55-71(101-118-11)61(3)50-64(6)84(110)85(117-10)83(109)63(5)49-59)62(4)51-66-27-30-73(78(52-66)116-9)105-56-68(99-102-105)57-125-80(108)25-20-37-119-41-45-123-47-43-121-39-33-79(107)95-34-40-122-44-48-124-46-42-120-38-32-69(106)23-16-13-18-36-104-88-81(87(93)96-58-97-88)82(100-104)67-28-31-75-72(53-67)98-91(94)127-75/h12,14-15,21-22,28,31,50,53,56,58-59,61-63,65-66,70,73-74,76-78,84-85,110,114H,13,16-20,23-27,29-30,32-49,51-52,54-55,57H2,1-11H3,(H2,94,98)(H,95,107)(H2,93,96,97)/b15-12-,21-14-,60-22-,64-50-,101-71-/t59-,61-,62-,63-,65-,66+,70+,73+,74+,76+,77+,78-,84-,85+,92-/m1/s1.

What are the key properties of [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate?

[1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate has a molecular weight of 1793.18 g/mol, XLogP of 9.85, 42 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(1S,2R,4S)-4-[(2R)-2-[(1R,9S,12S,14Z,15R,16E,18R,19R,21R,23S,24E,26E,28E,30S,32S,35R)-1,18-dihydroxy-19,30-dimethoxy-14-methoxyimino-15,17,21,23,29,35-hexamethyl-2,3,10,20-tetraoxo-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-12-yl]propyl]-2-methoxycyclohexyl]triazol-4-yl]methyl 4-[2-[2-[3-[2-[2-[2-[8-[4-amino-3-(2-amino-1,3-benzoxazol-5-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-3-oxooctoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 172924136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).